sodium 2-chlorobenzene-1-sulfinate

• ChemBase ID: 237189
• Molecular Formular: C6H4ClNaO2S
• Molecular Mass: 198.60253
• Monoisotopic Mass: 197.95182233
• SMILES: S(=O)(c1c(Cl)cccc1)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)c1ccccc1Cl.[Na+]
• InChI: InChI=1S/C6H5ClO2S.Na/c7-5-3-1-2-4-6(5)10(8)9;/h1-4H,(H,8,9);/q;+1/p-1
• InChIKey: UTTKMJVQWOVAIH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-chlorobenzene-1-sulfinate
• IUPAC Traditional name: sodium 2-chlorobenzenesulfinate
• Synonyms: sodium 2-chlorobenzene-1-sulfinate

Database IDs

• MDL Number: MFCD11618026
• PubChem SID: 164293099
• PubChem CID: 23719078

CALCULATED PROPERTIES

• Acid pKa: 0.34501582
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8352643
• LogD (pH = 7.4): -0.83597475
• Log P: 1.540415
• Molar Refractivity: 40.8872 cm^3
• Polarizability: 16.199642 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.454

Product Information

• Purity: 95%